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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214263

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1214263
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'Cr', 'O']
  • Chemical System: Ca-Cr-O-Ti
  • Density: 3.698196308822688
  • Atomic Density: 0.07956506997798955
  • Unit Cell Volume: 1005.4663437376572
  • Molar Volume: 7.568824814288396
  • Full Formula: Ca12 Ti12 Cr8 O48
  • Reduced Formula: Ca3Ti3Cr2O12
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -695.78859469
  • Final energy per atom: -8.697357433625
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.